Information card for entry 7701249

Structure parameters

• Formula: C50 H70.54 Cl4 Ir2 N4 O7.27 S2
• Calculated formula: C50 H70.544 Cl4 Ir2 N4 O7.272 S2
• Title of publication: Mechanistic insight into novel sulfoxide containing SABRE polarisation transfer catalysts.
• Authors of publication: Tickner, Ben J.; Lewis, Jennifer S.; John, Richard O.; Whitwood, Adrian C.; Duckett, Simon B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 40
• Pages of publication: 15198 - 15206
• a: 9.7187 ± 0.0005 Å
• b: 12.0086 ± 0.0007 Å
• c: 13.3295 ± 0.0011 Å
• α: 85.912 ± 0.006°
• β: 69.21 ± 0.006°
• γ: 76.361 ± 0.005°
• Cell volume: 1413.22 ± 0.17 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No